methyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate

C15H16IN3O2 — CID 66306447

IUPACmethyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate
SMILESCCCNc1nc(C(=O)OC)nc(-c2ccccc2)c1I
InChIInChI=1S/C15H16IN3O2/c1-3-9-17-13-11(16)12(10-7-5-4-6-8-10)18-14(19-13)15(20)21-2/h4-8H,3,9H2,1-2H3,(H,17,18,19)
InChIKeyCTQWQCHSTLUPQQ-UHFFFAOYSA-N
MW397.22 g/mol
LogP3.36
Rot. Bonds5

About methyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate

methyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate (PubChem CID 66306447) has the molecular formula C15H16IN3O2 and a molecular weight of 397.22 g/mol. Its IUPAC name is methyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate
PubChem CID66306447
Molecular FormulaC15H16IN3O2
Molecular Weight397.22 g/mol
Exact Mass397.03
IUPAC Namemethyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate
SMILESCCCNc1nc(C(=O)OC)nc(-c2ccccc2)c1I
InChIInChI=1S/C15H16IN3O2/c1-3-9-17-13-11(16)12(10-7-5-4-6-8-10)18-14(19-13)15(20)21-2/h4-8H,3,9H2,1-2H3,(H,17,18,19)
InChIKeyCTQWQCHSTLUPQQ-UHFFFAOYSA-N
XLogP3.36
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-iodo-2-(2-methylpropyl)-6-phenyl-N-propylpyrimidin-4-amine
CID 66306247
2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine
CID 66306839
methyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate
CID 66305837
5-bromo-2-(methoxymethyl)-6-phenyl-N-propylpyrimidin-4-amine
CID 66294937
5-iodo-2-phenyl-N-propylpyrimidin-4-amine
CID 66303336
N-ethyl-5-iodo-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine
CID 66307036
N-ethyl-5-iodo-6-phenyl-2-propan-2-ylpyrimidin-4-amine
CID 66304850
methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate
CID 156842888
2-[5-chloro-2-oxo-6-phenyl-3-(propylamino)pyrazin-1-yl]acetic acid
CID 10980192
methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112932475
methyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate
CID 69328969
3-[5-iodo-4-(methoxymethyl)-6-(propylamino)pyrimidin-2-yl]phenol
CID 66297783

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate (CID 66306447) is methyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate is CCCNc1nc(C(=O)OC)nc(-c2ccccc2)c1I.
What is the InChIKey of methyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate?
The InChIKey is CTQWQCHSTLUPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3O2/c1-3-9-17-13-11(16)12(10-7-5-4-6-8-10)18-14(19-13)15(20)21-2/h4-8H,3,9H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate?
methyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate has a molecular weight of 397.22 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-4-phenyl-6-(propylamino)pyrimidine-2-carboxylate is sourced from PubChem (CID 66306447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).